GENERAL INFO

Title: 000250670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN5O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1879.10313633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8404 -6.3639 4.1540 7.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8589 -166.5553 -181.0675 16.3250 -2.4367 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1879.10306464 Eh
Zero-point correction 0.343040 Eh
Thermal correction to Energy 0.371349 Eh
Thermal correction to Enthalpy 0.372293 Eh
Thermal correction to Gibbs Free Energy 0.279542 Eh
Sum of electronic and zero-point Energies -1878.760025 Eh
Sum of electronic and thermal Energies -1878.731716 Eh
Sum of electronic and thermal Enthalpies -1878.730771 Eh
Sum of electronic and thermal Free Energies -1878.823523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8515 6.2275 -2.2019 7.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2730 -155.2236 -179.5519 -10.8859 0.2745 -2.9554

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